4-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxybenzoic acid

C17H20N2O10 — CID 57159752

IUPAC4-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxybenzoic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)Oc1ccc(C(=O)O)cc1)CC(=O)O
InChIInChI=1S/C17H20N2O10/c20-13(21)7-18(8-14(22)23)5-6-19(9-15(24)25)10-16(26)29-12-3-1-11(2-4-12)17(27)28/h1-4H,5-10H2,(H,20,21)(H,22,23)(H,24,25)(H,27,28)
InChIKeyZYKRNYZHNYKQKE-UHFFFAOYSA-N
MW412.35 g/mol
LogP-0.85
Rot. Bonds13

About 4-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxybenzoic acid

4-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxybenzoic acid (PubChem CID 57159752) has the molecular formula C17H20N2O10 and a molecular weight of 412.35 g/mol. Its IUPAC name is 4-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxybenzoic acid.

Molecular Properties

Compound Name4-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxybenzoic acid
PubChem CID57159752
Molecular FormulaC17H20N2O10
Molecular Weight412.35 g/mol
Exact Mass412.11
IUPAC Name4-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxybenzoic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)Oc1ccc(C(=O)O)cc1)CC(=O)O
InChIInChI=1S/C17H20N2O10/c20-13(21)7-18(8-14(22)23)5-6-19(9-15(24)25)10-16(26)29-12-3-1-11(2-4-12)17(27)28/h1-4H,5-10H2,(H,20,21)(H,22,23)(H,24,25)(H,27,28)
InChIKeyZYKRNYZHNYKQKE-UHFFFAOYSA-N
XLogP-0.85
TPSA181.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 5-0.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-(2-carboxyacetyl)oxybenzoic acid
CID 101129082
trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;tris(4-carboxyphenolate)
CID 159898654
4-(3-carboxypropanoyloxy)benzoic acid
CID 71361124
2-[[2-(4-ethoxyphenoxy)-2-oxoethyl]-ethylamino]acetic acid
CID 61011460
4-[[bis(carboxymethyl)amino]methyl]benzoic acid
CID 129396565
dilithium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 10149598
4-(4-methoxy-4-oxobutanoyl)oxybenzoic acid
CID 54854970
4-[3-(4-carboxyphenoxy)-3-oxopropoxy]benzoic acid
CID 57061143
lithium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrate
CID 56942126
2-[[2-(4-ethoxyphenoxy)-2-oxoethyl]-prop-2-enylamino]acetic acid
CID 79269705
2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethyl]amino]acetic acid
CID 11081678
4-pentanoyloxybenzoic acid
CID 22756882

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxybenzoic acid?
The IUPAC name of 4-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxybenzoic acid (CID 57159752) is 4-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxybenzoic acid.
What is the SMILES notation for 4-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxybenzoic acid?
The canonical SMILES for 4-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxybenzoic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)Oc1ccc(C(=O)O)cc1)CC(=O)O.
What is the InChIKey of 4-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxybenzoic acid?
The InChIKey is ZYKRNYZHNYKQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O10/c20-13(21)7-18(8-14(22)23)5-6-19(9-15(24)25)10-16(26)29-12-3-1-11(2-4-12)17(27)28/h1-4H,5-10H2,(H,20,21)(H,22,23)(H,24,25)(H,27,28).
What are the key properties of 4-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxybenzoic acid?
4-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxybenzoic acid has a molecular weight of 412.35 g/mol, XLogP of -0.85, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxybenzoic acid is sourced from PubChem (CID 57159752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).